Home Carboxys 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid

3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid

CAS No.:
477888-48-5
Catalog Number:
AG00IS9Z
Molecular Formula:
C11H11NO2S
Molecular Weight:
221.2755
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Product Description
Catalog Number:
AG00IS9Z
Chemical Name:
3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CAS Number:
477888-48-5
Molecular Formula:
C11H11NO2S
Molecular Weight:
221.2755
MDL Number:
MFCD00100444
IUPAC Name:
3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
InChI:
InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
InChI Key:
ISEFROSMDUZELK-UHFFFAOYSA-N
SMILES:
OC(=O)c1sccc1n1c(C)ccc1C
Properties
Complexity:
249  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.051g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
221.274g/mol
Monoisotopic Mass:
221.051g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties